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CAS 204067-01-6 (S)-N-[[1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL]METHYL]-A-METHYL-A-[[-(4-NITROPHENYL)AMINO]CARBONYL]AMINO-1H-INDOLE-3-PROPANAMIDE molecular structure lightbox
CAS RN: 204067-01-6

(S)-N-[[1-(5-METHOXY-2-PYRIDINYL)CYCLOHEXYL]METHYL]-A-METHYL-A-[[-(4-NITROPHENYL)AMINO]CARBONYL]AMINO-1H-INDOLE-3-PROPANAMIDE

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260602 10mg Out of stock Inquiry
Batchno.20250717 5mg Out of stock Inquiry
  • Product code: starshine_CAS204067-01-6
  • Purity/Analytical Methods: >99.0%
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204067-01-6 / (2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxy-2-pyridinyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

Standard CAS: 204067-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204067-01-6
Multi CAS
No
Molecular Formula
C32H36N6O5
Molecular Weight
584.700000
Exact Mass
584.274718
SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=NC=C(C=C4)OC)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1
InChIKey
NNFUWNLENRUDHR-HKBQPEDESA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.34
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
164.22
TPSA
151.28

LogP / Solubility

WLOGP
5.62
MLOGP
4.99
XLogP3
5.2
Consensus LogP
5.27
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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